10-[2-[2-(3-tert-butyl-1-methylpyrazol-5-yl)pyridin-1-ium-1-yl]ethylidene]-9,9-diethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene

C39H43FN4+2 — CID 123371358

IUPAC10-[2-[2-(3-tert-butyl-1-methylpyrazol-5-yl)pyridin-1-ium-1-yl]ethylidene]-9,9-diethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene
SMILESCCC1(CC)C(=CC[n+]2ccccc2-c2cc(C(C)(C)C)nn2C)c2ccc(F)c3c2-c2c4c(cccc4cc[n+]21)C3(C)C
InChIInChI=1S/C39H43FN4/c1-9-39(10-2)27(20-22-43-21-12-11-16-30(43)31-24-32(37(3,4)5)41-42(31)8)26-17-18-29(40)35-34(26)36-33-25(19-23-44(36)39)14-13-15-28(33)38(35,6)7/h11-21,23-24H,9-10,22H2,1-8H3/q+2
InChIKeyUUASCPVVKUDUOE-UHFFFAOYSA-N
MW586.80 g/mol
LogP8.17
Rot. Bonds5

About 10-[2-[2-(3-tert-butyl-1-methylpyrazol-5-yl)pyridin-1-ium-1-yl]ethylidene]-9,9-diethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene

10-[2-[2-(3-tert-butyl-1-methylpyrazol-5-yl)pyridin-1-ium-1-yl]ethylidene]-9,9-diethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene (PubChem CID 123371358) has the molecular formula C39H43FN4+2 and a molecular weight of 586.80 g/mol. Its IUPAC name is 10-[2-[2-(3-tert-butyl-1-methylpyrazol-5-yl)pyridin-1-ium-1-yl]ethylidene]-9,9-diethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene.

Molecular Properties

Compound Name10-[2-[2-(3-tert-butyl-1-methylpyrazol-5-yl)pyridin-1-ium-1-yl]ethylidene]-9,9-diethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene
PubChem CID123371358
Molecular FormulaC39H43FN4+2
Molecular Weight586.80 g/mol
Exact Mass586.35
IUPAC Name10-[2-[2-(3-tert-butyl-1-methylpyrazol-5-yl)pyridin-1-ium-1-yl]ethylidene]-9,9-diethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene
SMILESCCC1(CC)C(=CC[n+]2ccccc2-c2cc(C(C)(C)C)nn2C)c2ccc(F)c3c2-c2c4c(cccc4cc[n+]21)C3(C)C
InChIInChI=1S/C39H43FN4/c1-9-39(10-2)27(20-22-43-21-12-11-16-30(43)31-24-32(37(3,4)5)41-42(31)8)26-17-18-29(40)35-34(26)36-33-25(19-23-44(36)39)14-13-15-28(33)38(35,6)7/h11-21,23-24H,9-10,22H2,1-8H3/q+2
InChIKeyUUASCPVVKUDUOE-UHFFFAOYSA-N
XLogP8.17
TPSA25.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.80
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 10-[2-[2-(3-tert-butyl-1-methylpyrazol-5-yl)pyridin-1-ium-1-yl]ethylidene]-9,9-diethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene with MolForge

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Related Compounds

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7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-[2-(2-fluorophenyl)-4-pyridinyl]quinolin-4-amine
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7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-[2-(3-fluorophenyl)-4-pyridinyl]quinolin-4-amine
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8-(1-Ethyl-5-pyridazin-3-ylpyrazol-3-yl)isoquinoline
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1-(1-Ethyl-5-pyridazin-3-ylpyrazol-3-yl)isoquinoline
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Frequently Asked Questions

What is the IUPAC name of 10-[2-[2-(3-tert-butyl-1-methylpyrazol-5-yl)pyridin-1-ium-1-yl]ethylidene]-9,9-diethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene?
The IUPAC name of 10-[2-[2-(3-tert-butyl-1-methylpyrazol-5-yl)pyridin-1-ium-1-yl]ethylidene]-9,9-diethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene (CID 123371358) is 10-[2-[2-(3-tert-butyl-1-methylpyrazol-5-yl)pyridin-1-ium-1-yl]ethylidene]-9,9-diethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene.
What is the SMILES notation for 10-[2-[2-(3-tert-butyl-1-methylpyrazol-5-yl)pyridin-1-ium-1-yl]ethylidene]-9,9-diethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene?
The canonical SMILES for 10-[2-[2-(3-tert-butyl-1-methylpyrazol-5-yl)pyridin-1-ium-1-yl]ethylidene]-9,9-diethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene is CCC1(CC)C(=CC[n+]2ccccc2-c2cc(C(C)(C)C)nn2C)c2ccc(F)c3c2-c2c4c(cccc4cc[n+]21)C3(C)C.
What is the InChIKey of 10-[2-[2-(3-tert-butyl-1-methylpyrazol-5-yl)pyridin-1-ium-1-yl]ethylidene]-9,9-diethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene?
The InChIKey is UUASCPVVKUDUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43FN4/c1-9-39(10-2)27(20-22-43-21-12-11-16-30(43)31-24-32(37(3,4)5)41-42(31)8)26-17-18-29(40)35-34(26)36-33-25(19-23-44(36)39)14-13-15-28(33)38(35,6)7/h11-21,23-24H,9-10,22H2,1-8H3/q+2.
What are the key properties of 10-[2-[2-(3-tert-butyl-1-methylpyrazol-5-yl)pyridin-1-ium-1-yl]ethylidene]-9,9-diethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene?
10-[2-[2-(3-tert-butyl-1-methylpyrazol-5-yl)pyridin-1-ium-1-yl]ethylidene]-9,9-diethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene has a molecular weight of 586.80 g/mol, XLogP of 8.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-[2-(3-tert-butyl-1-methylpyrazol-5-yl)pyridin-1-ium-1-yl]ethylidene]-9,9-diethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene is sourced from PubChem (CID 123371358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).